Rodolphe Pollet
Rodolphe Pollet
CEA Saclay
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Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules
R Pollet, A Savin, T Leininger, H Stoll
The Journal of chemical physics 116 (4), 1250-1258, 2002
1792002
An Isolated CO2 Adduct of a Nitrogen Base: Crystal and Electronic Structures
C Villiers, JP Dognon, R Pollet, P Thuéry, M Ephritikhine
Angewandte Chemie International Edition 49 (20), 3465-3468, 2010
1412010
Adiabatic connection approach to density functional theory of electronic systems
A Savin, F Colonna, R Pollet
International journal of quantum chemistry 93 (3), 166-190, 2003
1012003
Molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many-body effects
C Clavaguéra, R Pollet, JM Soudan, V Brenner, JP Dognon
The Journal of Physical Chemistry B 109 (16), 7614-7616, 2005
852005
Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
E Gloaguen, B De Courcy, JP Piquemal, J Pilmé, O Parisel, R Pollet, ...
Journal of the American Chemical Society 132 (34), 11860-11863, 2010
722010
Experimental and Theoretical Investigation of the Aromatic− Aromatic Interaction in Isolated Capped Dipeptides
E Gloaguen, H Valdes, F Pagliarulo, R Pollet, B Tardivel, P Hobza, ...
The Journal of Physical Chemistry A 114 (9), 2973-2982, 2010
452010
Exchange‐correlation energies and correlation holes for some two‐and four‐electron atoms along a nonlinear adiabatic connection in density functional theory
R Pollet, F Colonna, T Leininger, H Stoll, HJ Werner, A Savin
International journal of quantum chemistry 91 (2), 84-93, 2003
412003
Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution
R Pollet, D Marx
The Journal of chemical physics 126 (18), 181102, 2007
402007
Dynamical magnetostructural properties of Anabaena ferredoxin
E Schreiner, NN Nair, R Pollet, V Staemmler, D Marx
Proceedings of the National Academy of Sciences 104 (52), 20725-20730, 2007
382007
P. Thue ry and M. Ephritikhine
C Villiers, JP Dognon, R Pollet
Angew. Chem., Int. Ed 47, 5892-5893, 2008
372008
Magnetostructural dynamics with the extended broken symmetry formalism: Antiferromagnetic [2Fe-2S] complexes
NN Nair, E Schreiner, R Pollet, V Staemmler, D Marx
Journal of chemical theory and computation 4 (8), 1174-1188, 2008
332008
AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at “Iron-Sulfur World” Prebiotic Conditions
R Pollet, C Boehme, D Marx
Origins of Life and Evolution of Biospheres 36 (4), 363-379, 2006
292006
Gas phase folding of an (Ala) 4 neutral peptide chain: spectroscopic evidence for the formation of a β-hairpin H-bonding pattern
E Gloaguen, R Pollet, F Piuzzi, B Tardivel, M Mons
Physical Chemistry Chemical Physics 11 (48), 11385-11388, 2009
282009
Water exchange of a ProHance MRI contrast agent: Isomer-dependent free-energy landscapes and mechanisms
R Pollet, NN Nair, D Marx
Inorganic chemistry 50 (11), 4791-4797, 2011
212011
Spin-unrestricted calculations of bare-edged nanographenes using DFT and many-body perturbation theory
R Pollet, H Amara
Journal of chemical theory and computation 5 (7), 1719-1722, 2009
152009
Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the electrons
R Pollet, C Clavaguéra, JP Dognon
The Journal of chemical physics 124 (16), 164103, 2006
142006
Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics
A Lasoroski, R Vuilleumier, R Pollet
The Journal of chemical physics 141 (1), 014201, 2014
132014
Hyperfine interactions in a gadolinium-based MRI contrast agent: High-frequency modulations from ab initio simulations
A Lasoroski, R Vuilleumier, R Pollet
The Journal of chemical physics 139 (10), 104115, 2013
132013
Photochemistry of glycolaldehyde in cryogenic matrices
W Chin, M Chevalier, R Thon, R Pollet, J Ceponkus, C Crépin
The Journal of chemical physics 140 (22), 224319, 2014
102014
Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine
R Pollet, V Brenner
Theoretical Chemistry Accounts 121 (5-6), 307-312, 2008
102008
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